Molecular Dynamics Simulations on the Adsorbed Monolayers of N-Dodecyl Betaine at the Air-Water Interface

Betaine is a kind of zwitterionic surfactant with both positive and negative charge groups on the polar head, showing good surface activity and aggregation behaviors. The interfacial adsorption, structures and properties of n-dodecyl betaine (NDB) at different surface coverages at the air-water interface are studied through molecular dynamics (MD) simulations. Interactions between the polar heads and water molecules, the distribution of water molecules around polar heads, the tilt angle of the NDB molecule, polar head and tail chain with respect to the surface normal, the conformations and lengths of the tail chain, and the interfacial thickness of the NDB monolayer are analyzed. The change of surface coverage hardly affects the locations and spatial distributions of the water molecules around the polar heads. As more NDB molecules are adsorbed at the air-water interface, the number of hydrogen bonds between polar heads and water molecules slightly decreases, while the lifetimes of hydrogen bonds become larger. With the increase in surface coverage, less gauche defects along the alkyl chain and longer NDB chain are obtained. The thickness of the NDB monolayer also increases. At large surface coverages, tilted angles of the polar head, tail chain and whole NDB molecule show little change with the increase in surface area. Surface coverages can change the tendency of polar heads and the tail chain for the surface normal.

Automated summary

Through molecular dynamics simulations, this study investigates the interfacial adsorption, structures, and properties of n-dodecyl betaine (NDB) at the air-water interface at different surface coverages. The behavior of water molecules around the polar heads, the tilt angle of NDB molecules, and the length and conformation of the tail chain are analyzed. The study finds that surface coverage has little effect on the location and distribution of water molecules around the polar heads. As more NDB molecules are adsorbed, the number of hydrogen bonds between polar heads and water molecules slightly decreases, while their lifetimes increase.